984
  Mrv0541 02231215092D          

 34 38  0  0  1  0            999 V2000
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    1.6500   -3.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945   -0.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -1.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0994   -0.9783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -2.2158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6704   -1.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800   -0.7269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8800   -2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9196   -2.2214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3615   -1.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0994   -0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -3.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436    0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1998    1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0071    1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0707    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3270    2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -2.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590   -2.5414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.4733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323   -1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
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  6 32  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00984

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@H](OC(=O)CCC3=CC=CC=C3)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1

> <INCHI_KEY>
UBWXUGDQUBIEIZ-QNTYDACNSA-N

> <FORMULA>
C27H34O3

> <MOLECULAR_WEIGHT>
406.5571

> <EXACT_MASS>
406.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.738522053371203e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
47.83030331681349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl 3-phenylpropanoate

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
5.785410072666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251404295270692

> <JCHEM_PKA_STRONGEST_BASIC>
-4.726056718914043

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
118.42909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00984

> <SECONDARY_ACCESSION_NUMBERS>
APRD00134

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Nandrolone phenpropionate

> <SYNONYMS>
19NTPP; Nadrolone phenylpropionate; Nandrolon phenylpropionate; Nandrolone phenpropionate; Nandrolone phenylpionate; Nandrolone phenylpropionate; Norandrolone phenyl propionate; Norandrostenolone phenylpropionate; Nortestosterone phenylpropionate; NPP; NTPP

> <INTERNATIONAL_BRANDS>
Durabolin

$$$$